Theory and application of quantum-based interatomic potentials in metals and alloys [electronic resource]

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자료유형	단행본
서명/저자사항	Theory and application of quantum-based interatomic potentials in metals and alloys [electronic resource] / John A. Moriarty.
개인저자	Moriarty, John A., author.
발행사항	Oxford: Oxford University Press, Incorporated, 2023.
형태사항	1 online resource (593 p.).
총서사항	Oxford Series on Materials Modelling ;v.8
ISBN	0192555359 9780191861222 0191861227 9780192555359
일반주기	Description based upon print version of record.
서지주기	Includes bibliographical references and index.
요약	The book spans the entire QBIP process from foundation in fundamental theory, to development and machine-learning optimization of accurate potentials for real materials, to the application of the potentials to materials modeling and simulation of structural, thermodynamic, defect and mechanical properties of important metals and alloys.
요약	Historically, the interatomic potentials used in atomistic computer simulations of materials properties, such as molecular dynamics, have been simple empirical constructions, typically chosen in fixed analytic form with arbitrary parameters that are fitted to experimental or theoretical data. We know, however, that predictive power at atomic length scales comes from quantum mechanics, as demonstrated by the enormous success of density functional theory (DFT) over the past fifty years. At the same time, quantum simulations based on DFT are confined to small systems that are often no more than a few hundred atoms with time scales of a few picoseconds. In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of DFT quantum mechanics, is to coarse-grain the underlying electronic structure and systematically derive quantum-based interatomic potentials (QBIPs) from first-principles considerations. This is possible because the valence energy bands in metals and alloys are amenable to simplified quantum treatments, leading to robust expansion of the total energy in terms of weak interatomic matrix elements that define the potentials. This book elaborates the development and application of QBIPs for simple, transition and actinide metals and their alloys based on DFT methods, especially first-principles generalized pseudopotential theory. The book spans the entire QBIP process from foundation in fundamental theory, to the development and machine-learning optimization of accurate potentials for real materials, to the widespread application of the potentials to materials modeling and simulation of structural and thermodynamic properties, point and line defects, and mechanical properties of metals and alloys across the Periodic Table.
일반주제명	Quantum theory. Alloys --Properties. Théorie quantique. Alliages --Propriétés.
분류기호(DDC)	530.12
언어	영어
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